Augmenting Control over Exploration Space in Molecular Dynamics Simulators to Streamline De Novo Analysis through Generative Control Policies

This study introduces the P5 model - a foundational method that utilizes reinforcement learning (RL) to augment control, effectiveness, and scalability in molecular dynamics simulations (MD). Our innovative strategy optimizes the sampling of target polymer chain conformations, marking an efficiency improvement of over 37.1%. The RL-induced control policies function as an inductive bias, modulating Brownian forces to steer the system towards the preferred state, thereby expanding the exploration of the configuration space beyond what traditional MD allows. This broadened exploration generates a more varied set of conformations and targets specific properties, a feature pivotal for progress in polymer development, drug discovery, and material design. Our technique offers significant advantages when investigating new systems with limited prior knowledge, opening up new methodologies for tackling complex simulation problems with generative techniques.Comment: ICML 2023 Workshop on Structured Probabilistic Inference (SPIGM) and Generative Modeling, of the International Conference of Machine Learning (ICML

Tractografía del sistema nervioso central. Utilidad en la planificación quirúrgica de los tumores de estirpe glial

La tractografía permite el estudio de la sustancia blanca cerebral de cada paciente mediante imagen no invasivas. En este trabajo se evalúa su uso en pacientes con tumores cerebrales primarios, comparando los resultados quirúrgicos de morbimortalidad, con los de un grupo control

Pinochet’s Chile shows that repression can spell the end for dictators

Human rights violations committed by Augusto Pinochet’s military dictatorship in Chile contributed to the electoral defeat that led to his downfall. Surprisingly, this happened without changing citizens’ political alignment, write María Angélica Bautista, Felipe González, Luis Martínez, Pablo Muñoz, and Mounu Prem

Determinación del óptimo técnico y económico en el cultivo de papa de temporal

articulo optimosSe calcula el nivel óptimo técnico (not) y económico (noe) en la producción de papa para determinar el uso eficiente de recursos y permitir al productor maximizar sus ganancias monetarias; la investigación se realizó en diez municipios del Estado de México en 2011. Se utilizaron dos modelos econométricos cúbicos con rendimientos marginales decrecientes: el primero con dap (18-46-00), fosfonitrato y cloruro de potasio como nutriente; el segundo se refiere a la fertilización con mezcla papera. Los resultados para el primer modelo fueron: not en dap (18-46-00) con 929.1 kg y noe de 922.7 kg de insumo; para fosfonitrato el not fue 272.0 y el noe de 270.3 kg; en cloruro de potasio el not fue de 282.7 y el noe fue de 281.6 kg. Para el segundo, el not de mezcla papera fue 1 465.0 kg ha-1 y un noe de 1 448.1 kg ha-1. Se concluye que el máximo rendimiento de papa no implicó la mayor ganancia en dinero. En los dos modelos la ganancia en el noe es mayor que en el not.Universidad Autonóma del Estado de México, Centro Universitario UAEM Temascaltepe

Comparative Analysis of Gene Expression Patterns for Oral Epithelial Cell Functions in Periodontitis

The structure and function of epithelial cells are critical for the construction and maintenance of intact epithelial surfaces throughout the body. Beyond the mechanical barrier functions, epithelial cells have been identified as active participants in providing warning signals to the host immune and inflammatory cells and in communicating various detailed information on the noxious challenge to help drive specificity in the characteristics of the host response related to health or pathologic inflammation. Rhesus monkeys were used in these studies to evaluate the gingival transcriptome for naturally occurring disease samples (GeneChip® Rhesus Macaque Genome Array) or for ligature-induced disease (GeneChip® Rhesus Gene 1.0 ST Array) to explore up to 452 annotated genes related to epithelial cell structure and functions. Animals were distributed by age into four groups: ≤ 3 years (young), 3-7 years (adolescent), 12-16 years (adult), and 18-23 years (aged). For naturally occurring disease, adult and aged periodontitis animals were used, which comprised 34 animals (14 females and 20 males). Groups of nine animals in similar age groups were included in a ligature-induced periodontitis experiment. A buccal gingival sample from either healthy or periodontitis-affected tissues were collected, and microarray analysis performed. The overall results of this investigation suggested a substantial alteration in epithelial cell functions that occurs rapidly with disease initiation. Many of these changes were prolonged throughout disease progression and generally reflect a disruption of normal cellular functions that would presage the resulting tissue destruction and clinical disease measures. Finally, clinical resolution may not signify biological resolution and represent a continued risk for disease that may require considerations for additional biologically specific interventions to best manage further disease

A wot-based method for creating digital sentinel twins of iot devices

The data produced by sensors of IoT devices are becoming keystones for organizations to conduct critical decision-making processes. However, delivering information to these processes in real-time represents two challenges for the organizations: the first one is achieving a constant dataflow from IoT to the cloud and the second one is enabling decision-making processes to retrieve data from dataflows in real-time. This paper presents a cloud-based Web of Things method for creating digital twins of IoT devices (named sentinels).The novelty of the proposed approach is that sentinels create an abstract window for decision-making processes to: (a) find data (e.g., properties, events, and data from sensors of IoT devices) or (b) invoke functions (e.g., actions and tasks) from physical devices (PD), as well as from virtual devices (VD). In this approach, the applications and services of decision-making processes deal with sentinels instead of managing complex details associated with the PDs, VDs, and cloud computing infrastructures. A prototype based on the proposed method was implemented to conduct a case study based on a blockchain system for verifying contract violation in sensors used in product transportation logistics. The evaluation showed the effectiveness of sentinels enabling organizations to attain data from IoT sensors and the dataflows used by decision-making processes to convert these data into useful information.This research was partially funded by the project Num.41756 “Plataforma tecnológica para la gestión, aseguramiento, intercambio y preservación de grandes volúmenes de datos en salud y construcción de un repositorio nacional de servicios de análisis de datos de salud” by FORDECYT-PRONACES, Conacyt (México